5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C114H132BrF8N31O11 — CID 162008135

IUPAC5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.COc1nc(Br)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.N#Cc1cc(-c2cc(N)ncn2)ccc1F
InChIInChI=1S/C32H38F2N8O4.C28H32F2N8O2.C22H22FN7O.C11H16BrN3O.C11H7FN4.C10H17F2NO3/c1-31(2,3)46-30(43)42-11-10-26(32(33,34)19-42)45-25-8-6-21(16-22(25)18-35)23-17-28(37-20-36-23)38-27-9-7-24(29(39-27)44-5)41-14-12-40(4)13-15-41;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30;1-29-7-9-30(10-8-29)19-5-6-20(28-22(19)31-2)27-21-12-18(25-14-26-21)15-3-4-17(23)16(11-15)13-24;1-14-5-7-15(8-6-14)9-3-4-10(12)13-11(9)16-2;12-9-2-1-7(3-8(9)5-13)10-4-11(14)16-6-15-10;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13/h6-9,16-17,20,26H,10-15,19H2,1-5H3,(H,36,37,38,39);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35);3-6,11-12,14H,7-10H2,1-2H3,(H,25,26,27,28);3-4H,5-8H2,1-2H3;1-4,6H,(H2,14,15,16);7,14H,4-6H2,1-3H3
InChIKeyYTCOQSFLSCRUDB-UHFFFAOYSA-N
MW2344.40 g/mol
LogP16.59
Rot. Bonds22

About 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 162008135) has the molecular formula C114H132BrF8N31O11 and a molecular weight of 2344.40 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID162008135
Molecular FormulaC114H132BrF8N31O11
Molecular Weight2344.40 g/mol
Exact Mass2341.98
IUPAC Name5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.COc1nc(Br)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.N#Cc1cc(-c2cc(N)ncn2)ccc1F
InChIInChI=1S/C32H38F2N8O4.C28H32F2N8O2.C22H22FN7O.C11H16BrN3O.C11H7FN4.C10H17F2NO3/c1-31(2,3)46-30(43)42-11-10-26(32(33,34)19-42)45-25-8-6-21(16-22(25)18-35)23-17-28(37-20-36-23)38-27-9-7-24(29(39-27)44-5)41-14-12-40(4)13-15-41;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30;1-29-7-9-30(10-8-29)19-5-6-20(28-22(19)31-2)27-21-12-18(25-14-26-21)15-3-4-17(23)16(11-15)13-24;1-14-5-7-15(8-6-14)9-3-4-10(12)13-11(9)16-2;12-9-2-1-7(3-8(9)5-13)10-4-11(14)16-6-15-10;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13/h6-9,16-17,20,26H,10-15,19H2,1-5H3,(H,36,37,38,39);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35);3-6,11-12,14H,7-10H2,1-2H3,(H,25,26,27,28);3-4H,5-8H2,1-2H3;1-4,6H,(H2,14,15,16);7,14H,4-6H2,1-3H3
InChIKeyYTCOQSFLSCRUDB-UHFFFAOYSA-N
XLogP16.59
TPSA475.80 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds22
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002344.40
LogP ≤ 516.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11440899, Example 62
CID 138571157
US11440899, Example 80
CID 138571160
US11440899, Example 78
CID 138571162
US11440899, Example 58
CID 138571189
US11440899, Example 74
CID 138571190
US11440899, Example 77
CID 138571191
US11440899, Example 64
CID 138571308
US11440899, Example 57
CID 138571309
US11440899, Example 67
CID 138571315
US11440899, Example 73
CID 138571317
US11440899, Example 66
CID 138571323
US11440899, Example 63
CID 138571326

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 162008135) is 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.COc1nc(Br)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.N#Cc1cc(-c2cc(N)ncn2)ccc1F.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is YTCOQSFLSCRUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O4.C28H32F2N8O2.C22H22FN7O.C11H16BrN3O.C11H7FN4.C10H17F2NO3/c1-31(2,3)46-30(43)42-11-10-26(32(33,34)19-42)45-25-8-6-21(16-22(25)18-35)23-17-28(37-20-36-23)38-27-9-7-24(29(39-27)44-5)41-14-12-40(4)13-15-41;1-36-10-12-38(13-11-36)22-5-7-25(35-27(22)39-3)34-26-15-21(32-18-33-26)19-4-6-23(20(14-19)16-31)40-24-8-9-37(2)17-28(24,29)30;1-29-7-9-30(10-8-29)19-5-6-20(28-22(19)31-2)27-21-12-18(25-14-26-21)15-3-4-17(23)16(11-15)13-24;1-14-5-7-15(8-6-14)9-3-4-10(12)13-11(9)16-2;12-9-2-1-7(3-8(9)5-13)10-4-11(14)16-6-15-10;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13/h6-9,16-17,20,26H,10-15,19H2,1-5H3,(H,36,37,38,39);4-7,14-15,18,24H,8-13,17H2,1-3H3,(H,32,33,34,35);3-6,11-12,14H,7-10H2,1-2H3,(H,25,26,27,28);3-4H,5-8H2,1-2H3;1-4,6H,(H2,14,15,16);7,14H,4-6H2,1-3H3.
What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2344.40 g/mol, XLogP of 16.59, 22 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-2-fluorobenzonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile;2-fluoro-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 162008135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).